Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50032717   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aurora kinase A (Homo sapiens (Human))	BDBM50333656 ((2,3-dichlorophenyl)(4-(3-(thiazol-2-ylamino)benzy...) Show SMILES Clc1cccc(C(=O)N2CCN(Cc3cccc(Nc4nccs4)c3)CC2)c1Cl Show InChI InChI=1S/C21H20Cl2N4OS/c22-18-6-2-5-17(19(18)23)20(28)27-10-8-26(9-11-27)14-15-3-1-4-16(13-15)25-21-24-7-12-29-21/h1-7,12-13H,8-11,14H2,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM14192 (3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}a...) Show SMILES OC(=O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1 Show InChI InChI=1S/C19H20N4O2/c24-18(25)13-5-4-6-15(11-13)21-19-20-12-14-9-10-23(17(14)22-19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM50333657 ((4-((6-(1H-pyrazol-3-ylamino)pyridin-2-yl)methyl)p...) Show SMILES Fc1c(cccc1C(F)(F)F)C(=O)N1CCN(Cc2cccc(Nc3ccn[nH]3)n2)CC1 Show InChI InChI=1S/C21H20F4N6O/c22-19-15(4-2-5-16(19)21(23,24)25)20(32)31-11-9-30(10-12-31)13-14-3-1-6-17(27-14)28-18-7-8-26-29-18/h1-8H,9-13H2,(H2,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM12103 (1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 11 | 4-te...) Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)Cc1cccs1 Show InChI InChI=1S/C22H24N4O2S/c1-22(2,3)15-8-6-14(7-9-15)21(28)23-20-17-12-26(13-18(17)24-25-20)19(27)11-16-5-4-10-29-16/h4-10H,11-13H2,1-3H3,(H2,23,24,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333658 (CHEMBL1643139 | N-(4-(3-(3-amino-1H-pyrazol-4-yl)p...) Show SMILES Cc1ccc(cc1)-c1nnc(Nc2ccc(Oc3ncccc3-c3cn[nH]c3N)cc2)c2ccccc12 Show InChI InChI=1S/C29H23N7O/c1-18-8-10-19(11-9-18)26-22-5-2-3-6-23(22)28(36-34-26)33-20-12-14-21(15-13-20)37-29-24(7-4-16-31-29)25-17-32-35-27(25)30/h2-17H,1H3,(H,33,36)(H3,30,32,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333666 (CHEMBL1643147 | N-(1-(2,4-dimethylphenylamino)-3-(...) Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccc(C)cc1C Show InChI InChI=1S/C32H31N3O5/c1-20-8-17-27(21(2)18-20)33-32(39)29(19-22-9-13-24(36)14-10-22)35-31(38)26-6-4-5-7-28(26)34-30(37)23-11-15-25(40-3)16-12-23/h4-18,29,36H,19H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333664 (2-amino-N-(3-(4-hydroxyphenyl)-1-oxo-1-(p-tolylami...) Show SMILES Cc1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2N)cc1 Show InChI InChI=1S/C23H23N3O3/c1-15-6-10-17(11-7-15)25-23(29)21(14-16-8-12-18(27)13-9-16)26-22(28)19-4-2-3-5-20(19)24/h2-13,21,27H,14,24H2,1H3,(H,25,29)(H,26,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333663 (2-(6-ethoxy-4-methylquinazolin-2-ylamino)quinazoli...) Show SMILES CCOc1ccc2nc(Nc3nc4ccccc4c(=O)[nH]3)nc(C)c2c1 Show InChI InChI=1S/C19H17N5O2/c1-3-26-12-8-9-16-14(10-12)11(2)20-18(22-16)24-19-21-15-7-5-4-6-13(15)17(25)23-19/h4-10H,3H2,1-2H3,(H2,20,21,22,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333662 (7-(2-hydroxy-3-(4-methoxyphenoxy)propyl)-8-(2-(2-h...) Show SMILES COc1ccc(OCC(O)Cn2c(N=NCc3ccccc3O)nc3n(C)c(=O)[nH]c(=O)c23)cc1 |w:13.12| Show InChI InChI=1S/C23H24N6O6/c1-28-20-19(21(32)26-23(28)33)29(12-15(30)13-35-17-9-7-16(34-2)8-10-17)22(25-20)27-24-11-14-5-3-4-6-18(14)31/h3-10,15,30-31H,11-13H2,1-2H3,(H,26,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333661 (CHEMBL1643142 | N-(2-cyclohexenylethyl)-2-(4-(6-me...) Show SMILES COc1ccc2cc([nH]c2c1)C(=O)C1CCC(CC1)C(C)C(=O)NCCC1=CCCCC1 |t:29,(-9.77,-30.03,;-9.8,-28.49,;-8.48,-27.7,;-7.13,-28.45,;-5.8,-27.66,;-5.83,-26.11,;-4.7,-25.05,;-5.36,-23.65,;-6.9,-23.84,;-7.19,-25.37,;-8.5,-26.16,;-4.62,-22.3,;-5.42,-20.98,;-3.08,-22.26,;-2.29,-23.58,;-.76,-23.55,;-.01,-22.2,;-.81,-20.88,;-2.35,-20.91,;1.53,-22.17,;2.27,-20.83,;2.32,-23.49,;1.58,-24.84,;3.86,-23.46,;4.66,-24.78,;6.2,-24.75,;6.99,-26.07,;8.53,-26.03,;9.32,-27.36,;8.57,-28.71,;7.03,-28.73,;6.24,-27.41,)| Show InChI InChI=1S/C27H36N2O3/c1-18(27(31)28-15-14-19-6-4-3-5-7-19)20-8-10-21(11-9-20)26(30)25-16-22-12-13-23(32-2)17-24(22)29-25/h6,12-13,16-18,20-21,29H,3-5,7-11,14-15H2,1-2H3,(H,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.62E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333665 (CHEMBL1643146 | N-(4-ethoxyphenyl)-2-(8-(4-ethoxyp...) Show SMILES CCOc1ccc(NC(=O)Cn2c(Nc3ccc(OCC)cc3)nc3n(C)c(=O)[nH]c(=O)c23)cc1 Show InChI InChI=1S/C24H26N6O5/c1-4-34-17-10-6-15(7-11-17)25-19(31)14-30-20-21(29(3)24(33)28-22(20)32)27-23(30)26-16-8-12-18(13-9-16)35-5-2/h6-13H,4-5,14H2,1-3H3,(H,25,31)(H,26,27)(H,28,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.87E+4	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333660 (CHEMBL1643141 | N1-(3-acetamidophenyl)-N2-(2-(2-(4...) Show SMILES CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(nc2C)-c2ccc(Cl)cc2)c1 Show InChI InChI=1S/C22H21ClN4O3S/c1-13-19(31-22(25-13)15-6-8-16(23)9-7-15)10-11-24-20(29)21(30)27-18-5-3-4-17(12-18)26-14(2)28/h3-9,12H,10-11H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333667 (CHEMBL1643148 | N-(5-bromothiazol-2-yl)-2-(5-metho...) Show SMILES COc1ccc2sc(SCC(=O)Nc3ncc(Br)s3)nc2c1 Show InChI InChI=1S/C13H10BrN3O2S3/c1-19-7-2-3-9-8(4-7)16-13(21-9)20-6-11(18)17-12-15-5-10(14)22-12/h2-5H,6H2,1H3,(H,15,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50333659 (6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3-p...) Show SMILES COc1ccc(cc1OC)-c1cc(C(=O)Nc2ccc(C)cc2C)c2c(n[nH]c2n1)-c1ccccc1 Show InChI InChI=1S/C29H26N4O3/c1-17-10-12-22(18(2)14-17)31-29(34)21-16-23(20-11-13-24(35-3)25(15-20)36-4)30-28-26(21)27(32-33-28)19-8-6-5-7-9-19/h5-16H,1-4H3,(H,31,34)(H,30,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Korea Institute of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged Aurora A kinase expressed in insect cells				Bioorg Med Chem 19: 907-16 (2011) Article DOI: 10.1016/j.bmc.2010.11.064 BindingDB Entry DOI: 10.7270/Q2V40VGC
					More data for this Ligand-Target Pair